2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid

C16H11NO4 — CID 43415538

IUPAC2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C16H11NO4/c18-14-12-7-3-4-8-13(12)17(15(14)19)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyXTVQTKPILILQDU-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.11
Rot. Bonds3

About 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid

2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid (PubChem CID 43415538) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
PubChem CID43415538
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C16H11NO4/c18-14-12-7-3-4-8-13(12)17(15(14)19)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyXTVQTKPILILQDU-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-[(2-oxo-3H-indol-1-yl)methyl]benzoic acid
CID 43473224
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
1-(quinolin-8-ylmethyl)indole-2,3-dione
CID 3008305
2-[(2-benzoylphenyl)methyl]isoindole-1,3-dione
CID 11336777
3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79630044
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione
CID 112747255
anthracene-9,10-dione;phthalic acid
CID 158904853
2-(2,3-dioxoindol-1-yl)-N,N-diphenylacetamide
CID 4713777

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid (CID 43415538) is 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid is O=C(O)c1ccccc1CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid?
The InChIKey is XTVQTKPILILQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-12-7-3-4-8-13(12)17(15(14)19)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid?
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 43415538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).